CID 54677

(+-)-trans-9-oxaergoline hydrochloride

Structural Information

Molecular Formula
C13H14N2O
SMILES
C1COC2C(N1)CC3=CNC4=CC=CC2=C34
InChI
InChI=1S/C13H14N2O/c1-2-9-12-8(7-15-10(12)3-1)6-11-13(9)16-5-4-14-11/h1-3,7,11,13-15H,4-6H2
InChIKey
VHGCBDMLWAGBAP-UHFFFAOYSA-N
Compound name
3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

214.11061 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.117886 143.6
[M+Na]+ 237.099828 151.5
[M-H]- 213.103334 144.1
[M+NH4]+ 232.144433 162.0
[M+K]+ 253.073768 146.5
[M+H-H2O]+ 197.107870 136.3
[M+HCOO]- 259.108811 156.5
[M+CH3COO]- 273.124461 154.7
[M+Na-2H]- 235.085276 151.4
[M]+ 214.11006142 139.8
[M]- 214.11115858 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe